REMARK Name = BDB000381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 -2.127 1.390 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.341 -1.549 2.700 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.151 -1.553 3.315 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.002 -0.593 2.622 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.964 -1.549 0.769 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.862 -0.135 0.582 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.344 0.211 1.331 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.213 -1.863 1.612 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.581 -1.489 1.000 0.00 0.00 +0.074 C ATOM 10 C LIG 1 4.724 -1.797 -0.489 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.000 -0.055 1.318 0.00 0.00 +0.216 C ATOM 12 N LIG 1 4.302 0.926 0.658 0.00 0.00 -0.315 N ATOM 13 H LIG 1 3.391 0.656 0.281 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.904 0.185 2.114 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 4.521 2.333 0.921 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 5.812 2.864 0.305 0.00 0.00 +0.030 C BRANCH 16 17 ATOM 17 C LIG 1 5.821 2.746 -1.216 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 7.063 3.385 -1.780 0.00 0.00 +0.307 C ATOM 19 O LIG 1 7.339 4.572 -1.658 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 7.823 2.465 -2.434 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 9.035 2.993 -2.975 0.00 0.00 +0.280 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -0.535 -1.902 0.420 0.00 0.00 +0.025 C BRANCH 22 23 ATOM 23 C LIG 1 -1.907 -2.575 0.714 0.00 0.00 -0.003 C BRANCH 23 24 ATOM 24 C LIG 1 -1.810 -4.134 0.778 0.00 0.00 -0.014 C ATOM 25 C LIG 1 -3.072 -4.775 0.180 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -1.590 -4.716 2.178 0.00 0.00 +0.007 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.702 -1.964 1.895 0.00 0.00 +0.039 C BRANCH 27 32 ATOM 28 C LIG 1 -3.882 1.453 0.614 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -3.502 2.292 1.680 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -2.883 1.737 2.804 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -2.633 0.364 2.867 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.979 -0.477 1.804 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -3.622 0.078 0.687 0.00 0.00 +0.053 A BRANCH 29 34 ATOM 34 O LIG 1 -3.782 3.628 1.527 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -3.470 4.494 2.608 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 28 36 ATOM 36 O LIG 1 -4.499 2.071 -0.446 0.00 0.00 -0.488 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.978 1.252 -1.512 0.00 0.00 +0.231 C BRANCH 37 38 ATOM 38 C LIG 1 -5.693 2.161 -2.508 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 -6.135 1.416 -3.759 0.00 0.00 +0.163 C BRANCH 39 41 ATOM 40 C LIG 1 -7.496 -0.343 -4.537 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -7.004 0.346 -3.395 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 27 32 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 22